qrunch.chemistry

The chemistry module enables the user to run advanced chemistry problems easily on a real quantum computer.

Modules

calculators	Calculators for chemistry problems.
creators	All main user entry points for chemistry algorithms and builders.
embedded_atoms	Active site selection utilities for molecular reactions.
hamiltonian_reweighting	Reweighting of the sampling weights of a second-quantized Hamiltonian.
integral_builders	Module with integral builders.
molecular_orbital_calculators	Module containing classes for calculating molecular orbitals.
molecule	Module with all definitions for defining a molecule.
problem_builders	Problem builders for various quantum chemistry problem specifications.
reaction	Module with all definitions for generating a reaction.
reduced_density_matrices	Module containing reduced density matrix calculators.
subspace_diagonalization	Subspace diagonalization strategies for sample-based quantum algorithms such as QSCI.